5-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 507633
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1CN1CCC(CC1)C1(C)NC(=O)NC1=O)oc(c2c1ccccc1)C
• InChI: InChI=1S/C26H29N3O4/c1-16-23(17-7-5-4-6-8-17)20-14-21(32-3)18(13-22(20)33-16)15-29-11-9-19(10-12-29)26(2)24(30)27-25(31)28-26/h4-8,13-14,19H,9-12,15H2,1-3H3,(H2,27,28,30,31)
• InChIKey: VCJHVCCKRGCULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.176341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6578663
• LogD (pH = 7.4): 2.4306543
• Log P: 3.2546206
• 摩尔折射率: 125.9766 cm^3
• 极化性: 50.842182 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.12
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4